(3S)-3-(3-ethylsulfonylphenyl)-3-[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3H-pyrazol-1-yl]propanenitrile

C21H22N6O2S — CID 129312966

IUPAC(3S)-3-(3-ethylsulfonylphenyl)-3-[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3H-pyrazol-1-yl]propanenitrile
SMILESCCS(=O)(=O)c1cccc([C@H](CC#N)N2C=C(c3ncnc4[nH]ccc34)CN2C)c1
InChIInChI=1S/C21H22N6O2S/c1-3-30(28,29)17-6-4-5-15(11-17)19(7-9-22)27-13-16(12-26(27)2)20-18-8-10-23-21(18)25-14-24-20/h4-6,8,10-11,13-14,19H,3,7,12H2,1-2H3,(H,23,24,25)/t19-/m0/s1
InChIKeyGDMUCOWPFIZGCW-IBGZPJMESA-N
MW422.51 g/mol
LogP2.91
Rot. Bonds6

About (3S)-3-(3-ethylsulfonylphenyl)-3-[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3H-pyrazol-1-yl]propanenitrile

(3S)-3-(3-ethylsulfonylphenyl)-3-[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3H-pyrazol-1-yl]propanenitrile (PubChem CID 129312966) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is (3S)-3-(3-ethylsulfonylphenyl)-3-[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3H-pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name(3S)-3-(3-ethylsulfonylphenyl)-3-[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3H-pyrazol-1-yl]propanenitrile
PubChem CID129312966
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC Name(3S)-3-(3-ethylsulfonylphenyl)-3-[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3H-pyrazol-1-yl]propanenitrile
SMILESCCS(=O)(=O)c1cccc([C@H](CC#N)N2C=C(c3ncnc4[nH]ccc34)CN2C)c1
InChIInChI=1S/C21H22N6O2S/c1-3-30(28,29)17-6-4-5-15(11-17)19(7-9-22)27-13-16(12-26(27)2)20-18-8-10-23-21(18)25-14-24-20/h4-6,8,10-11,13-14,19H,3,7,12H2,1-2H3,(H,23,24,25)/t19-/m0/s1
InChIKeyGDMUCOWPFIZGCW-IBGZPJMESA-N
XLogP2.91
TPSA105.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-ethylsulfonylphenyl)-3-[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3H-pyrazol-1-yl]propanenitrile?
The IUPAC name of (3S)-3-(3-ethylsulfonylphenyl)-3-[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3H-pyrazol-1-yl]propanenitrile (CID 129312966) is (3S)-3-(3-ethylsulfonylphenyl)-3-[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3H-pyrazol-1-yl]propanenitrile.
What is the SMILES notation for (3S)-3-(3-ethylsulfonylphenyl)-3-[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3H-pyrazol-1-yl]propanenitrile?
The canonical SMILES for (3S)-3-(3-ethylsulfonylphenyl)-3-[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3H-pyrazol-1-yl]propanenitrile is CCS(=O)(=O)c1cccc([C@H](CC#N)N2C=C(c3ncnc4[nH]ccc34)CN2C)c1.
What is the InChIKey of (3S)-3-(3-ethylsulfonylphenyl)-3-[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3H-pyrazol-1-yl]propanenitrile?
The InChIKey is GDMUCOWPFIZGCW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-3-30(28,29)17-6-4-5-15(11-17)19(7-9-22)27-13-16(12-26(27)2)20-18-8-10-23-21(18)25-14-24-20/h4-6,8,10-11,13-14,19H,3,7,12H2,1-2H3,(H,23,24,25)/t19-/m0/s1.
What are the key properties of (3S)-3-(3-ethylsulfonylphenyl)-3-[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3H-pyrazol-1-yl]propanenitrile?
(3S)-3-(3-ethylsulfonylphenyl)-3-[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3H-pyrazol-1-yl]propanenitrile has a molecular weight of 422.51 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-ethylsulfonylphenyl)-3-[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3H-pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 129312966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).